(2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide

C58H107N11O12 — CID 101025121

About (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 101025121) has the molecular formula C58H107N11O12 and a molecular weight of 1150.56 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 101025121
• Molecular Formula: C58H107N11O12
• Molecular Weight: 1150.56 g/mol
• Exact Mass: 1149.81
• IUPAC Name: (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)CC(O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C58H107N11O12/c1-17-20-21-22-23-24-26-42(59)52(78)69-28-25-27-44(69)49(75)62-43(32-36(6)31-41(72)33-40(71)19-3)48(74)61-39(9)47(73)65-56(10,11)54(80)64-45(35(4)5)50(76)63-46(37(7)18-2)51(77)66-58(14,15)55(81)67-57(12,13)53(79)60-38(8)34-68(16)29-30-70/h35-39,41-46,70,72H,17-34,59H2,1-16H3,(H,60,79)(H,61,74)(H,62,75)(H,63,76)(H,64,80)(H,65,73)(H,66,77)(H,67,81)/t36?,37-,38?,39-,41?,42-,43-,44-,45-,46-/m0/s1
• InChIKey: SCHZJINMEIONFG-FREWKOPNSA-N
• XLogP: 1.98
• TPSA: 339.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.56
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide (CID 101025121) is (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)CC(O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO)[C@@H](C)CC)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is SCHZJINMEIONFG-FREWKOPNSA-N. The full InChI is InChI=1S/C58H107N11O12/c1-17-20-21-22-23-24-26-42(59)52(78)69-28-25-27-44(69)49(75)62-43(32-36(6)31-41(72)33-40(71)19-3)48(74)61-39(9)47(73)65-56(10,11)54(80)64-45(35(4)5)50(76)63-46(37(7)18-2)51(77)66-58(14,15)55(81)67-57(12,13)53(79)60-38(8)34-68(16)29-30-70/h35-39,41-46,70,72H,17-34,59H2,1-16H3,(H,60,79)(H,61,74)(H,62,75)(H,63,76)(H,64,80)(H,65,73)(H,66,77)(H,67,81)/t36?,37-,38?,39-,41?,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1150.56 g/mol, XLogP of 1.98, 38 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-aminodecanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 101025121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).